5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid

C15H20N2O3S — CID 91687007

IUPAC5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=S)NC2CCCCC2)cc(C(=O)O)c1O
InChIInChI=1S/C15H20N2O3S/c1-9-7-11(8-12(13(9)18)14(19)20)17-15(21)16-10-5-3-2-4-6-10/h7-8,10,18H,2-6H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyOXYOMMOJNHFKDL-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.02
Rot. Bonds3

About 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid

5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid (PubChem CID 91687007) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
PubChem CID91687007
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=S)NC2CCCCC2)cc(C(=O)O)c1O
InChIInChI=1S/C15H20N2O3S/c1-9-7-11(8-12(13(9)18)14(19)20)17-15(21)16-10-5-3-2-4-6-10/h7-8,10,18H,2-6H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyOXYOMMOJNHFKDL-UHFFFAOYSA-N
XLogP3.02
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
CID 91687112
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
CID 91687016
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
1-cycloheptyl-3-phenylthiourea
CID 4085620
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
5-[[2-(cyclopentylamino)acetyl]amino]-2,3-dimethylbenzoic acid
CID 63020173
5-(cyclohexylamino)-2-methylbenzoic acid
CID 82932718
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid
CID 63361645

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid (CID 91687007) is 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid is Cc1cc(NC(=S)NC2CCCCC2)cc(C(=O)O)c1O.
What is the InChIKey of 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
The InChIKey is OXYOMMOJNHFKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9-7-11(8-12(13(9)18)14(19)20)17-15(21)16-10-5-3-2-4-6-10/h7-8,10,18H,2-6H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 91687007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).